Element = Lattice = Model = Element: Ti Lattice: hcp Model: EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -4.849693 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.9413028] Tmp Energy: -4.849692894699551 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.849693 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.94130279] Tmp Energy: -4.849692894699553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.849693 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.94130278] Tmp Energy: -4.8496928946995554 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.849693 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.94130278] Tmp Energy: -4.849692894699553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.849693 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.94130279] Tmp Energy: -4.849692894699551 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9413027772679925, 3.842501857780065] Optimization terminated successfully. Current function value: -4.852826 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.96659843 4.72242045] Tmp Energy: -4.852826252291419 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9413027772679925, 4.082658223891319] Optimization terminated successfully. Current function value: -4.852826 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.96659845 4.72242042] Tmp Energy: -4.852826252291421 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9413027772679925, 4.322814590002573] Optimization terminated successfully. Current function value: -4.852826 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.96659844 4.72242048] Tmp Energy: -4.852826252291425 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9413027772679925, 4.562970956113827] Optimization terminated successfully. Current function value: -4.852826 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.96659846 4.72242044] Tmp Energy: -4.852826252291421 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9413027772679925, 4.803127322225081] Optimization terminated successfully. Current function value: -4.852826 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.96659845 4.72242047] Tmp Energy: -4.852826252291417 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9413027772679925, 5.043283688336335] Optimization terminated successfully. Current function value: -4.852826 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.96659845 4.72242043] Tmp Energy: -4.85282625229142 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9413027772679925, 5.28344005444759] Optimization terminated successfully. Current function value: -4.852826 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.96659846 4.72242035] Tmp Energy: -4.852826252291424 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9413027772679925, 5.523596420558843] Optimization terminated successfully. Current function value: -4.852826 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.96659844 4.72242035] Tmp Energy: -4.852826252291416 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9413027772679925, 5.763752786670097] Optimization terminated successfully. Current function value: -4.852826 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.96659847 4.72242045] Tmp Energy: -4.8528262522914165 -------- Lattice Constants: [2.96659844 4.72242048] Energy: -4.852826252291425 Lattice Constants: 2.966598443519028 4.7224204800750895 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.966598443519028 "source-unit" "angstrom" } "c" { "source-value" 4.7224204800750895 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 4.852826252291425 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.966598443519028 "source-unit" "angstrom" } "c" { "source-value" 4.7224204800750895 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]